2A2
Summary
| Name: | 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol |
| Formula: | C14 H19 Cl N2 O S |
| Formal charge: | 0 |
| Formula weight: | 298.831 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-sulfanylbutan-1-one |
| OpenEye OEToolkits | 1.7.0 | 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-sulfanyl-butan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2CCN(c1cccc(Cl)c1)CC2)CCCS |
| SMILES_CANONICAL | CACTVS | 3.370 | SCCCC(=O)N1CCN(CC1)c2cccc(Cl)c2 |
| SMILES | CACTVS | 3.370 | SCCCC(=O)N1CCN(CC1)c2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CCCS |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CCCS |
| InChI | InChI | 1.03 | InChI=1S/C14H19ClN2OS/c15-12-3-1-4-13(11-12)16-6-8-17(9-7-16)14(18)5-2-10-19/h1,3-4,11,19H,2,5-10H2 |
| InChIKey | InChI | 1.03 | ZRDBMFDEDKLQCF-UHFFFAOYSA-N |
